GENERAL INFO

Title: 000084856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1053.07087619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3014 0.2096 0.9818 1.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0075 -122.6238 -126.5253 7.3750 3.5920 -4.4798

JOB |

Energies

Energy Value Units
SCF Done: -1053.07085601 Eh
Zero-point correction 0.367153 Eh
Thermal correction to Energy 0.391294 Eh
Thermal correction to Enthalpy 0.392238 Eh
Thermal correction to Gibbs Free Energy 0.309934 Eh
Sum of electronic and zero-point Energies -1052.703703 Eh
Sum of electronic and thermal Energies -1052.679562 Eh
Sum of electronic and thermal Enthalpies -1052.678618 Eh
Sum of electronic and thermal Free Energies -1052.760922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2828 -0.0771 -1.0067 1.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2225 -121.4744 -128.2231 -6.3573 5.3957 3.2411

Report data Creative Commons License
This HTML file Creative Commons License